(4-chlorophenyl)-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone

C29H31ClN2O2 — CID 11273324

IUPAC(4-chlorophenyl)-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1
InChIInChI=1S/C29H31ClN2O2/c30-25-12-10-23(11-13-25)28(33)32-20-16-29(17-21-32)14-18-31(19-15-29)22-24-6-4-5-9-27(24)34-26-7-2-1-3-8-26/h1-13H,14-22H2
InChIKeyCSMSBZWRUZAKQB-UHFFFAOYSA-N
MW475.03 g/mol
LogP6.65
Rot. Bonds5

About (4-chlorophenyl)-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone

(4-chlorophenyl)-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone (PubChem CID 11273324) has the molecular formula C29H31ClN2O2 and a molecular weight of 475.03 g/mol. Its IUPAC name is (4-chlorophenyl)-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
PubChem CID11273324
Molecular FormulaC29H31ClN2O2
Molecular Weight475.03 g/mol
Exact Mass474.21
IUPAC Name(4-chlorophenyl)-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1
InChIInChI=1S/C29H31ClN2O2/c30-25-12-10-23(11-13-25)28(33)32-20-16-29(17-21-32)14-18-31(19-15-29)22-24-6-4-5-9-27(24)34-26-7-2-1-3-8-26/h1-13H,14-22H2
InChIKeyCSMSBZWRUZAKQB-UHFFFAOYSA-N
XLogP6.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.03
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone (CID 11273324) is (4-chlorophenyl)-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1.
What is the InChIKey of (4-chlorophenyl)-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The InChIKey is CSMSBZWRUZAKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O2/c30-25-12-10-23(11-13-25)28(33)32-20-16-29(17-21-32)14-18-31(19-15-29)22-24-6-4-5-9-27(24)34-26-7-2-1-3-8-26/h1-13H,14-22H2.
What are the key properties of (4-chlorophenyl)-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
(4-chlorophenyl)-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone has a molecular weight of 475.03 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone is sourced from PubChem (CID 11273324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).